Information card for entry 2209303

Structure parameters

• Chemical name: 1-(2-Chlorobenzoyl)-3-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)urea
• Formula: C11 H6 Cl F3 N4 O2 S
• Calculated formula: C11 H6 Cl F3 N4 O2 S
• SMILES: O=C(NC(=O)c1ccccc1Cl)Nc1nnc(s1)C(F)(F)F
• Title of publication: 1-(2-Chlorobenzoyl)-3-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)urea
• Authors of publication: Tan, Xiao-Hong; Sang, Qiu-Zhang; Song, Xin-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2473 - o2474
• a: 15.657 ± 0.002 Å
• b: 9.6399 ± 0.0014 Å
• c: 9.5673 ± 0.0014 Å
• α: 90°
• β: 95.606 ± 0.002°
• γ: 90°
• Cell volume: 1437.1 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes